Molecule

ID:43726

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O₂
Molecular Mass
297.14782
Exact Mass
296.01603967
Charge
0
InChI
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3
InChIKey
LRMPSYYFDWATPN-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(c2c1cccn2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(c(c1)Br)cccn2)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9836078
LogD (pH = 7.4)
2.98361
Log P
2.98361
Molar Refractivity
67.2625
Polarizability
26.736013
Polar Surface Area
44.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation